2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium

C23H28Cl2Zr — CID 174234442

IUPAC2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium
SMILESCC(C)(C)c1cc(C2=Cc3ccccc3C2)cc(C(C)(C)C)c1.Cl[Zr]Cl
InChIInChI=1S/C23H28.2ClH.Zr/c1-22(2,3)20-13-19(14-21(15-20)23(4,5)6)18-11-16-9-7-8-10-17(16)12-18;;;/h7-11,13-15H,12H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyKZNPMJKDAQZOPR-UHFFFAOYSA-L
MW466.61 g/mol
LogP7.75
Rot. Bonds1

About 2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium

2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium (PubChem CID 174234442) has the molecular formula C23H28Cl2Zr and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium.

Molecular Properties

Compound Name2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium
PubChem CID174234442
Molecular FormulaC23H28Cl2Zr
Molecular Weight466.61 g/mol
Exact Mass464.06
IUPAC Name2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium
SMILESCC(C)(C)c1cc(C2=Cc3ccccc3C2)cc(C(C)(C)C)c1.Cl[Zr]Cl
InChIInChI=1S/C23H28.2ClH.Zr/c1-22(2,3)20-13-19(14-21(15-20)23(4,5)6)18-11-16-9-7-8-10-17(16)12-18;;;/h7-11,13-15H,12H2,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyKZNPMJKDAQZOPR-UHFFFAOYSA-L
XLogP7.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[3-(1H-inden-2-yl)phenyl]-1H-indene
CID 159714267
2-[4-(trifluoromethyl)phenyl]-1H-indene;zirconium
CID 174374188
2-(4-phenylphenyl)-1H-indene;zirconium
CID 174373323
2-tert-butyl-1H-indene;zirconium
CID 159357994
3-(1H-inden-2-yl)-N,N-dimethylaniline
CID 86066545
tert-butyl-(1H-inden-2-yloxy)-dimethylsilane;dichlorozirconium;ethane
CID 174434868
1-(3-tert-butylcyclohexa-1,3-dien-1-yl)-6-(3-tert-butylphenyl)-3,8-bis(1H-inden-2-yl)pyrene
CID 143594223
2,5-diphenyl-1H-indene;zirconium(2+);dichloride
CID 175286821
ethane;2-methyl-1H-indene
CID 54388135
3-(1H-inden-2-yl)-1H-inden-2-ol
CID 20693143
ditert-butyl(1H-inden-2-yl)phosphane
CID 21095963
2-(3,5-ditert-butylphenyl)-1-methyl-1H-indene
CID 18406157

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium?
The IUPAC name of 2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium (CID 174234442) is 2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium.
What is the SMILES notation for 2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium?
The canonical SMILES for 2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium is CC(C)(C)c1cc(C2=Cc3ccccc3C2)cc(C(C)(C)C)c1.Cl[Zr]Cl.
What is the InChIKey of 2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium?
The InChIKey is KZNPMJKDAQZOPR-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H28.2ClH.Zr/c1-22(2,3)20-13-19(14-21(15-20)23(4,5)6)18-11-16-9-7-8-10-17(16)12-18;;;/h7-11,13-15H,12H2,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of 2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium?
2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium has a molecular weight of 466.61 g/mol, XLogP of 7.75, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-ditert-butylphenyl)-1H-indene;dichlorozirconium is sourced from PubChem (CID 174234442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).